(Z)-2-(4-benzylpiperidine-1-carbonyl)-3-(2,3,4-trifluoroanilino)prop-2-enenitrile

C22H20F3N3O — CID 108838317

IUPAC(Z)-2-(4-benzylpiperidine-1-carbonyl)-3-(2,3,4-trifluoroanilino)prop-2-enenitrile
SMILESN#C/C(=C/Nc1ccc(F)c(F)c1F)C(=O)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C22H20F3N3O/c23-18-6-7-19(21(25)20(18)24)27-14-17(13-26)22(29)28-10-8-16(9-11-28)12-15-4-2-1-3-5-15/h1-7,14,16,27H,8-12H2/b17-14-
InChIKeyMZYFHSISLXDDFK-VKAVYKQESA-N
MW399.42 g/mol
LogP4.40
Rot. Bonds5

About (Z)-2-(4-benzylpiperidine-1-carbonyl)-3-(2,3,4-trifluoroanilino)prop-2-enenitrile

(Z)-2-(4-benzylpiperidine-1-carbonyl)-3-(2,3,4-trifluoroanilino)prop-2-enenitrile (PubChem CID 108838317) has the molecular formula C22H20F3N3O and a molecular weight of 399.42 g/mol. Its IUPAC name is (Z)-2-(4-benzylpiperidine-1-carbonyl)-3-(2,3,4-trifluoroanilino)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(4-benzylpiperidine-1-carbonyl)-3-(2,3,4-trifluoroanilino)prop-2-enenitrile
PubChem CID108838317
Molecular FormulaC22H20F3N3O
Molecular Weight399.42 g/mol
Exact Mass399.16
IUPAC Name(Z)-2-(4-benzylpiperidine-1-carbonyl)-3-(2,3,4-trifluoroanilino)prop-2-enenitrile
SMILESN#C/C(=C/Nc1ccc(F)c(F)c1F)C(=O)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C22H20F3N3O/c23-18-6-7-19(21(25)20(18)24)27-14-17(13-26)22(29)28-10-8-16(9-11-28)12-15-4-2-1-3-5-15/h1-7,14,16,27H,8-12H2/b17-14-
InChIKeyMZYFHSISLXDDFK-VKAVYKQESA-N
XLogP4.40
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.42
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-(4-benzylpiperidine-1-carbonyl)-3-(2,5-difluoroanilino)prop-2-enenitrile
CID 108838324
ethyl 1-[(Z)-2-cyano-3-(2,3,4-trifluoroanilino)prop-2-enoyl]piperidine-4-carboxylate
CID 108831262
(Z)-2-(piperazine-1-carbonyl)-3-(2,3,4-trifluoroanilino)prop-2-enenitrile
CID 108820088
(Z)-2-(4-benzylpiperidine-1-carbonyl)-3-(4-phenoxyanilino)prop-2-enenitrile
CID 108838098
(Z)-2-(4-benzylpiperidine-1-carbonyl)-3-[3-(trifluoromethyl)anilino]prop-2-enenitrile
CID 108838035
(Z)-2-(4-benzylpiperidine-1-carbonyl)-3-(1,3-thiazol-2-ylamino)prop-2-enenitrile
CID 108838150
(Z)-2-(4-benzylpiperidine-1-carbonyl)-3-[(3-bromophenyl)methylamino]prop-2-enenitrile
CID 108838342
N-[2-[[(Z)-3-(4-benzylpiperidin-1-yl)-2-cyano-3-oxoprop-1-enyl]amino]ethyl]acetamide
CID 108838268
(Z)-2-(4-benzylpiperidine-1-carbonyl)-3-(4-bromo-3-methylanilino)prop-2-enenitrile
CID 108838311
(Z)-3-(N-benzylanilino)-2-(4-benzylpiperidine-1-carbonyl)prop-2-enenitrile
CID 108838225
(Z)-2-(4-benzylpiperidine-1-carbonyl)-3-[2-(4-methoxyphenyl)ethylamino]prop-2-enenitrile
CID 108838069
(Z)-3-(4-benzylpiperidin-1-yl)-2-(morpholine-4-carbonyl)prop-2-enenitrile
CID 108843608

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(4-benzylpiperidine-1-carbonyl)-3-(2,3,4-trifluoroanilino)prop-2-enenitrile?
The IUPAC name of (Z)-2-(4-benzylpiperidine-1-carbonyl)-3-(2,3,4-trifluoroanilino)prop-2-enenitrile (CID 108838317) is (Z)-2-(4-benzylpiperidine-1-carbonyl)-3-(2,3,4-trifluoroanilino)prop-2-enenitrile.
What is the SMILES notation for (Z)-2-(4-benzylpiperidine-1-carbonyl)-3-(2,3,4-trifluoroanilino)prop-2-enenitrile?
The canonical SMILES for (Z)-2-(4-benzylpiperidine-1-carbonyl)-3-(2,3,4-trifluoroanilino)prop-2-enenitrile is N#C/C(=C/Nc1ccc(F)c(F)c1F)C(=O)N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of (Z)-2-(4-benzylpiperidine-1-carbonyl)-3-(2,3,4-trifluoroanilino)prop-2-enenitrile?
The InChIKey is MZYFHSISLXDDFK-VKAVYKQESA-N. The full InChI is InChI=1S/C22H20F3N3O/c23-18-6-7-19(21(25)20(18)24)27-14-17(13-26)22(29)28-10-8-16(9-11-28)12-15-4-2-1-3-5-15/h1-7,14,16,27H,8-12H2/b17-14-.
What are the key properties of (Z)-2-(4-benzylpiperidine-1-carbonyl)-3-(2,3,4-trifluoroanilino)prop-2-enenitrile?
(Z)-2-(4-benzylpiperidine-1-carbonyl)-3-(2,3,4-trifluoroanilino)prop-2-enenitrile has a molecular weight of 399.42 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(4-benzylpiperidine-1-carbonyl)-3-(2,3,4-trifluoroanilino)prop-2-enenitrile is sourced from PubChem (CID 108838317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).